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Molecule
2-Butylbenzofuran
CAS: 4265-27-4 · C12H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4265-27-4
- Molecular Formula
- C12H14O
- Molecular Mass
- 174.24 g/mol
Identifiers
CAS Registry Number
4265-27-4
SMILES
CCCCc1cc2ccccc2o1
InChI Key
OVJKFJDEVKABNF-UHFFFAOYSA-N
InChI
InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3
Names and Synonyms
- 2-Butylbenzofuran Synonym
- Benzofuran, 2-butyl- Synonym
- 2-Butylbenzofuran Synonym
- 2-Butylbenzo[b]furan Synonym
- 2-Butyl-1-benzofuran Synonym
- 2-(n-Butyl)benzofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.24 g/mol | CAS Common Chemistry |
| 174.24299999999997 g/mol | RDKit | |
| 174.243 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC=CC2C=C1CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H14O/c1-2-3-7-11-9-10-6-4-5-8-12(10)13-11/h4-6,8-9H,2-3,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OVJKFJDEVKABNF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Butylbenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 3.775400000000003 | RDKit |
| 3.7754 | RDKit | |
| Molar Refractivity | 54.826000000000036 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 174.104465068 g/mol | RDKit |
| Boiling Point | 129 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 174.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H14O.
